3-{[(1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 363174
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: n1c(N2CC(OCc3cnccc3)CCC2)cc(c2c1[nH]cc2)Cl
• Canonical SMILES: Clc1cc(nc2c1cc[nH]2)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H19ClN4O/c19-16-9-17(22-18-15(16)5-7-21-18)23-8-2-4-14(11-23)24-12-13-3-1-6-20-10-13/h1,3,5-7,9-10,14H,2,4,8,11-12H2,(H,21,22)
• InChIKey: YTTQFNMMNMQLST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 4-chloro-6-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 14.409862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3421519
• LogD (pH = 7.4): 3.4522185
• Log P: 3.4537332
• 摩尔折射率: 95.1975 cm^3
• 极化性: 36.692966 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.57
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4